
 CHEMBL348609

 84 86  0  0  0  0  0  0  0  0999 V2000
    2.2016    0.3223    2.2551 C   0  0  0  0  0
    2.7586    0.9466    0.9859 C   0  0  0  0  0
    4.2654    1.1547    1.0865 C   0  0  0  0  0
    4.7929    1.6023   -0.1719 O   0  0  0  0  0
    5.3661    2.8453   -0.0829 C   0  0  0  0  0
    4.5120    3.9556    0.0289 C   0  0  0  0  0
    5.0091    5.2688    0.0546 C   0  0  0  0  0
    6.3923    5.4336   -0.0372 C   0  0  0  0  0
    7.2646    4.3387   -0.1701 C   0  0  0  0  0
    6.7497    3.0270   -0.2215 C   0  0  0  0  0
    7.6390    2.0453   -0.5751 O   0  0  0  0  0
    7.6033    0.8174    0.1470 C   0  0  0  0  0
    7.2484   -0.3228   -0.8029 C   0  0  0  0  0
    7.2376   -1.6673   -0.0969 C   0  0  0  0  0
    8.6637    4.6196   -0.2268 N   0  0  0  0  0
    9.1126    5.4930   -1.3154 C   0  0  0  0  0
    9.7016    6.7994   -0.7967 C   0  0  0  0  0
    9.6454    3.9520    0.5130 C   0  0  0  0  0
   10.8195    3.9117    0.1281 O   0  0  0  0  0
    9.2824    3.4104    1.7455 N   0  0  0  0  0
   10.3207    3.1017    2.7204 C   0  0  0  0  0
   10.8401    4.3431    3.4394 C   0  0  0  0  0
    8.1586    3.9577    2.4126 O   0  0  0  0  0
    4.0368    6.4247    0.1604 C   0  0  0  0  0
    4.6009    7.8352    0.3564 C   0  0  0  0  0
    3.5859    8.6943   -0.3544 C   0  0  0  0  0
    3.2539    7.8116   -1.5488 C   0  0  0  0  0
    3.2304    6.4695   -1.0372 O   0  0  0  0  0
    1.9554    8.1577   -2.2303 C   0  0  0  0  0
    1.9452    8.4882   -3.5883 C   0  0  0  0  0
    0.7487    8.8393   -4.2160 C   0  0  0  0  0
   -0.4701    8.8649   -3.5174 C   0  0  0  0  0
   -0.4704    8.5226   -2.1552 C   0  0  0  0  0
    0.7355    8.1530   -1.5342 C   0  0  0  0  0
   -1.6646    8.4810   -1.4812 O   0  0  0  0  0
   -1.6081    8.8474   -0.1054 C   0  0  0  0  0
   -1.5617    9.2061   -4.2763 O   0  0  0  0  0
   -2.6384    9.8526   -3.6141 C   0  0  0  0  0
    0.7870    9.1122   -5.5627 O   0  0  0  0  0
    1.0453   10.4983   -5.7770 C   0  0  0  0  0
    1.1168    0.2074    2.1792 H   0  0  0  0  0
    2.4182    0.9457    3.1282 H   0  0  0  0  0
    2.6364   -0.6688    2.4259 H   0  0  0  0  0
    2.2602    1.9037    0.7991 H   0  0  0  0  0
    2.5277    0.3101    0.1246 H   0  0  0  0  0
    4.7429    0.1921    1.3040 H   0  0  0  0  0
    4.5145    1.8294    1.9166 H   0  0  0  0  0
    3.4351    3.7998    0.0516 H   0  0  0  0  0
    6.8358    6.4213    0.0211 H   0  0  0  0  0
    6.9565    0.8548    1.0278 H   0  0  0  0  0
    8.6175    0.6519    0.5286 H   0  0  0  0  0
    7.9688   -0.3461   -1.6298 H   0  0  0  0  0
    6.2733   -0.1446   -1.2691 H   0  0  0  0  0
    8.2244   -1.9012    0.3139 H   0  0  0  0  0
    6.9653   -2.4616   -0.7984 H   0  0  0  0  0
    6.5124   -1.6752    0.7228 H   0  0  0  0  0
    8.2849    5.7082   -2.0016 H   0  0  0  0  0
    9.8718    4.9610   -1.9004 H   0  0  0  0  0
   10.0051    7.4361   -1.6338 H   0  0  0  0  0
   10.5817    6.6208   -0.1710 H   0  0  0  0  0
    8.9754    7.3524   -0.1939 H   0  0  0  0  0
   11.1514    2.6017    2.2102 H   0  0  0  0  0
    9.9000    2.3986    3.4465 H   0  0  0  0  0
   11.2093    5.0910    2.7324 H   0  0  0  0  0
   11.6540    4.0771    4.1186 H   0  0  0  0  0
   10.0463    4.8123    4.0335 H   0  0  0  0  0
    7.5050    3.2493    2.2788 H   0  0  0  0  0
    3.3480    6.2140    0.9897 H   0  0  0  0  0
    5.5618    7.9887   -0.1426 H   0  0  0  0  0
    4.7300    8.0919    1.4122 H   0  0  0  0  0
    2.7233    8.8521    0.3028 H   0  0  0  0  0
    3.9740    9.6751   -0.6453 H   0  0  0  0  0
    4.0793    7.8547   -2.2725 H   0  0  0  0  0
    2.8607    8.4622   -4.1739 H   0  0  0  0  0
    0.7380    7.8203   -0.5000 H   0  0  0  0  0
   -2.6236    9.1005    0.2130 H   0  0  0  0  0
   -0.9788    9.7293    0.0567 H   0  0  0  0  0
   -1.2682    8.0050    0.5051 H   0  0  0  0  0
   -3.3085    9.1185   -3.1581 H   0  0  0  0  0
   -3.2165   10.3905   -4.3722 H   0  0  0  0  0
   -2.2922   10.5930   -2.8844 H   0  0  0  0  0
    2.1223   10.6903   -5.7122 H   0  0  0  0  0
    0.5060   11.1449   -5.0749 H   0  0  0  0  0
    0.7145   10.7499   -6.7894 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  3  1  0  0  0
  2 44  1  0  0  0
  2 45  1  0  0  0
  3  4  1  0  0  0
  3 46  1  0  0  0
  3 47  1  0  0  0
  4  5  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 48  1  0  0  0
  7  8  2  0  0  0
  7 24  1  0  0  0
  8  9  1  0  0  0
  8 49  1  0  0  0
  9 10  2  0  0  0
  9 15  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
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 14 55  1  0  0  0
 14 56  1  0  0  0
 15 18  1  0  0  0
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 18 20  1  0  0  0
 18 19  2  0  0  0
 20 23  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
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 24 28  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL348609

>  <PubChem CID>
44372440

>  <Formula>
C30H44N2O8

>  <Molecular Weight>
560.688000

>  <IUPAC Name>
1-[2,3-dipropoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]-1,3-diethyl-3-hydroxyurea

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCOC1=CC(=CC(=C1OCCC)N(CC)C(=O)N(CC)O)C2CCC(O2)C3=CC(=C(C(=C3)OC)OC)OC

>  <Isomeric SMILES>
CCCOC1=CC(=CC(=C1OCCC)N(CC)C(=O)N(CC)O)[C@H]2CC[C@@H](O2)C3=CC(=C(C(=C3)OC)OC)OC

>  <InChI Std. ID>
InChI=1S/C30H44N2O8/c1-8-14-38-27-19-20(16-22(28(27)39-15-9-2)31(10-3)30(33)32(34)11-4)23-12-13-24(40-23)21-17-25(35-5)29(37-7)26(18-21)36-6/h16-19,23-24,34H,8-15H2,1-7H3/t23-,24-/m1/s1

>  <InChI Key>
BWUAWUAJDLYDIQ-DNQXCXABSA-N

